(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal

C43H66N12O8 — CID 161327298

IUPAC(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal
SMILESCCC(=O)CC=O.CN1CC(C(N)=O)NC(=O)[C@@H]1CCCN=C(N)N.CNC(=O)C1CN(C)[C@@H](CCC/N=C(\C)N)C(=O)N1.CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H15NO2.C12H23N5O2.C10H20N6O2.C5H8O2/c1-17-16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-8(13)15-6-4-5-10-12(19)16-9(7-17(10)3)11(18)14-2;1-16-5-6(8(11)17)15-9(18)7(16)3-2-4-14-10(12)13;1-2-5(7)3-4-6/h2-9,15H,10H2,1H3,(H,17,18);9-10H,4-7H2,1-3H3,(H2,13,15)(H,14,18)(H,16,19);6-7H,2-5H2,1H3,(H2,11,17)(H,15,18)(H4,12,13,14);4H,2-3H2,1H3/t;9?,10-;6?,7-;/m.00./s1
InChIKeyVKYAOMWMDQHHSV-HOWOWQBGSA-N
MW879.08 g/mol
LogP-0.28
Rot. Bonds15

About (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal

(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal (PubChem CID 161327298) has the molecular formula C43H66N12O8 and a molecular weight of 879.08 g/mol. Its IUPAC name is (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal.

Molecular Properties

Compound Name(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal
PubChem CID161327298
Molecular FormulaC43H66N12O8
Molecular Weight879.08 g/mol
Exact Mass878.51
IUPAC Name(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal
SMILESCCC(=O)CC=O.CN1CC(C(N)=O)NC(=O)[C@@H]1CCCN=C(N)N.CNC(=O)C1CN(C)[C@@H](CCC/N=C(\C)N)C(=O)N1.CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H15NO2.C12H23N5O2.C10H20N6O2.C5H8O2/c1-17-16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-8(13)15-6-4-5-10-12(19)16-9(7-17(10)3)11(18)14-2;1-16-5-6(8(11)17)15-9(18)7(16)3-2-4-14-10(12)13;1-2-5(7)3-4-6/h2-9,15H,10H2,1H3,(H,17,18);9-10H,4-7H2,1-3H3,(H2,13,15)(H,14,18)(H,16,19);6-7H,2-5H2,1H3,(H2,11,17)(H,15,18)(H4,12,13,14);4H,2-3H2,1H3/t;9?,10-;6?,7-;/m.00./s1
InChIKeyVKYAOMWMDQHHSV-HOWOWQBGSA-N
XLogP-0.28
TPSA312.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 5-0.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal?
The IUPAC name of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal (CID 161327298) is (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal.
What is the SMILES notation for (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal?
The canonical SMILES for (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal is CCC(=O)CC=O.CN1CC(C(N)=O)NC(=O)[C@@H]1CCCN=C(N)N.CNC(=O)C1CN(C)[C@@H](CCC/N=C(\C)N)C(=O)N1.CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal?
The InChIKey is VKYAOMWMDQHHSV-HOWOWQBGSA-N. The full InChI is InChI=1S/C16H15NO2.C12H23N5O2.C10H20N6O2.C5H8O2/c1-17-16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-8(13)15-6-4-5-10-12(19)16-9(7-17(10)3)11(18)14-2;1-16-5-6(8(11)17)15-9(18)7(16)3-2-4-14-10(12)13;1-2-5(7)3-4-6/h2-9,15H,10H2,1H3,(H,17,18);9-10H,4-7H2,1-3H3,(H2,13,15)(H,14,18)(H,16,19);6-7H,2-5H2,1H3,(H2,11,17)(H,15,18)(H4,12,13,14);4H,2-3H2,1H3/t;9?,10-;6?,7-;/m.00./s1.
What are the key properties of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal?
(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal has a molecular weight of 879.08 g/mol, XLogP of -0.28, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal is sourced from PubChem (CID 161327298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).